Next: First-Order Properties and Gradients
Up: Calculation of Excitation Energies
Previous: Diagnostics for double excitations:
An easy way to visualize single excitations is to plot the natural transition
orbitals that can be obtained from a singular value decomposition of the
excitation amplitudes. See Sec. 14.1 for further details.
Another, but computational more involved possibility is plot the difference density
between the ground and the respective excited state. This requires, however,
a first-order property or gradient calculation for the excited state to obtain
the difference density. For further details see Sec. 9.3.3.